#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/45/1554570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1554570
loop_
_publ_author_name
'Lee, Chaeeun'
'Lee, Hyemi'
'Lee, Seungwon'
'Jeon, Hae-Geun'
'Jeong, Kyu-Sung'
_publ_section_title
;
 Encapsulation of dihydrogenphosphate ions as a cyclic dimer to the
 cavities of site-specifically modified indolocarbazole-pyridine foldamers
;
_journal_issue                   3
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              299
_journal_paper_doi               10.1039/C8QO01307A
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         '2(H2 O4 P), C141 H127 N11 O2, 2(C16 H36 N)'
_chemical_formula_sum            'C173 H203 N13 O10 P2'
_chemical_formula_weight         2686.41
_chemical_name_systematic        Inverted_pyridine_heptamer
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-25 deposited with the CCDC.
2018-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.505(4)
_cell_length_b                   29.114(6)
_cell_length_c                   28.751(6)
_cell_measurement_reflns_used    400159
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     17937(6)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            94417
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.397
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_description       block
_exptl_crystal_F_000             5768
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00064(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         24407
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13239
_reflns_number_total             24407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qo01307a2.cif
_cod_data_source_block           hm7merge_a
_cod_database_code               1554570
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C65-C63
 1.6 with sigma of 0.002
 C66-C63 \\sim C65-C63 \\sim C64-C63
 with sigma of 0.002
 C168-C67 \\sim C68-C67 \\sim C69-C67 \\sim C169-C67 \\sim C170-C67 \\sim
C70-C67
 with sigma of 0.002
 C64-C63 \\sim C165-C63 \\sim C65-C63 \\sim C166-C63 \\sim C66-C63 \\sim
C164-C63
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C169) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C164) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C166) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C165)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C166) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C65(0.5) H65A(0.5)
 H65B(0.5) H65C(0.5) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C68(0.75)
 H68A(0.75) H68B(0.75) H68C(0.75) C69(0.75) H69A(0.75) H69B(0.75) H69C(0.75)
 C70(0.75) H70A(0.75) H70B(0.75) H70C(0.75) C164(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C165(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C166(0.5) H16G(0.5)
 H16H(0.5) H16I(0.5) C168(0.25) H16J(0.25) H16K(0.25) H16L(0.25) C169(0.25)
 H16M(0.25) H16N(0.25) H16O(0.25) C170(0.25) H17A(0.25) H17B(0.25) H17C(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C89(H89A,H89B), C90(H90A,
 H90B), C91(H91A,H91B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N23(H23), N26(H26), C9(H9), C11(H11), C14(H14), C15(H15),
 C18(H18), C20(H20), C29(H29), C31(H31), C34(H34), C35(H35), C38(H38), C40(H40),
  C44(H44), C45(H45), C46(H46), C48(H48), C50(H50)
5.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,
 H78B,H78C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C164(H16A,H16B,
 H16C), C165(H16D,H16E,H16F), C166(H16G,H16H,H16I), C168(H16J,H16K,H16L),
 C169(H16M,H16N,H16O), C170(H17A,H17B,H17C), C88(H88A,H88B,H88C), C92(H92A,H92B,
 H92C), C96(H96A,H96B,H96C), C100(H10A,H10B,H10C)
5.d Idealised tetrahedral OH refined as rotating group:
 O80(H80), O83(H83), O52(H52)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P79 P 0.51270(3) 0.46725(2) 0.32152(2) 0.04061(16) Uani 1 1 d . . . . .
O80 O 0.45648(8) 0.44175(6) 0.29321(6) 0.0443(4) Uani 1 1 d . . . . .
H80 H 0.448901 0.454508 0.267148 0.066 Uiso 1 1 calc GR . . . .
O81 O 0.52868(9) 0.44054(6) 0.36521(6) 0.0489(4) Uani 1 1 d . . . . .
O82 O 0.56581(8) 0.47419(6) 0.29037(6) 0.0439(4) Uani 1 1 d . . . . .
O83 O 0.48275(9) 0.51487(6) 0.33277(7) 0.0483(4) Uani 1 1 d . . . . .
H83 H 0.510732 0.535053 0.335533 0.072 Uiso 1 1 calc GR . . . .
O52 O 0.35030(9) 0.43538(6) 0.34371(7) 0.0497(4) Uani 1 1 d . . . . .
H52 H 0.382373 0.437088 0.329021 0.074 Uiso 1 1 calc GR . . . .
N3 N 0.53617(10) 0.35286(7) 0.40337(7) 0.0452(5) Uani 1 1 d . . . . .
H3 H 0.516867 0.377553 0.391929 0.054 Uiso 1 1 calc R . . . .
N6 N 0.63367(10) 0.43289(7) 0.42363(7) 0.0442(5) Uani 1 1 d . . . . .
H6 H 0.601168 0.446783 0.409261 0.053 Uiso 1 1 calc R . . . .
N23 N 0.33451(10) 0.54339(7) 0.21650(7) 0.0439(5) Uani 1 1 d . . . . .
H23 H 0.369593 0.529732 0.226576 0.053 Uiso 1 1 calc R . . . .
N26 N 0.31083(10) 0.43881(6) 0.18226(7) 0.0409(4) Uani 1 1 d . . . . .
H26 H 0.349909 0.438298 0.194102 0.049 Uiso 1 1 calc R . . . .
N42 N 0.54993(10) 0.59314(7) 0.34450(7) 0.0431(5) Uani 1 1 d . . . . .
N49 N 0.500000 0.23023(12) 0.250000 0.0838(14) Uani 1 2 d S T P . .
C1 C 0.45291(14) 0.29406(9) 0.38664(10) 0.0510(6) Uani 1 1 d . . . . .
C2 C 0.51223(13) 0.30905(8) 0.40281(9) 0.0474(6) Uani 1 1 d . . . . .
C4 C 0.59581(12) 0.35120(8) 0.42503(9) 0.0448(6) Uani 1 1 d . . . . .
C5 C 0.63809(12) 0.38674(8) 0.43396(9) 0.0430(5) Uani 1 1 d . . . . .
C7 C 0.68912(12) 0.45353(9) 0.43975(9) 0.0449(6) Uani 1 1 d . . . . .
C8 C 0.70630(13) 0.49999(9) 0.43736(9) 0.0478(6) Uani 1 1 d . . . . .
C9 C 0.76490(13) 0.51202(10) 0.45870(10) 0.0525(6) Uani 1 1 d . . . . .
H9 H 0.777494 0.543261 0.457818 0.063 Uiso 1 1 calc R . . . .
C10 C 0.80597(14) 0.48011(10) 0.48137(10) 0.0541(7) Uani 1 1 d . . . . .
C11 C 0.78724(13) 0.43422(10) 0.48209(9) 0.0503(6) Uani 1 1 d . . . . .
H11 H 0.814610 0.411995 0.496815 0.060 Uiso 1 1 calc R . . . .
C12 C 0.72939(12) 0.42037(9) 0.46171(9) 0.0431(5) Uani 1 1 d . . . . .
C13 C 0.69623(12) 0.37733(9) 0.45791(9) 0.0455(6) Uani 1 1 d . . . . .
C14 C 0.71180(13) 0.33192(9) 0.47318(10) 0.0484(6) Uani 1 1 d . . . . .
H14 H 0.751176 0.325781 0.489498 0.058 Uiso 1 1 calc R . . . .
C15 C 0.66950(13) 0.29711(9) 0.46414(10) 0.0506(6) Uani 1 1 d . . . . .
H15 H 0.679628 0.266769 0.474295 0.061 Uiso 1 1 calc R . . . .
C16 C 0.61111(14) 0.30616(8) 0.43986(9) 0.0482(6) Uani 1 1 d . . . . .
C17 C 0.55636(13) 0.27881(9) 0.42524(10) 0.0502(6) Uani 1 1 d . . . . .
C18 C 0.54039(16) 0.23273(9) 0.43163(11) 0.0604(8) Uani 1 1 d . . . . .
H18 H 0.569678 0.212397 0.447307 0.072 Uiso 1 1 calc R . . . .
C19 C 0.48217(18) 0.21678(9) 0.41519(13) 0.0697(9) Uani 1 1 d . . . . .
C20 C 0.43970(16) 0.24748(10) 0.39288(12) 0.0648(8) Uani 1 1 d . . . . .
H20 H 0.399875 0.236236 0.381359 0.078 Uiso 1 1 calc R . . . .
C21 C 0.35388(13) 0.62441(8) 0.24601(9) 0.0460(6) Uani 1 1 d . . . . .
C22 C 0.32027(13) 0.58924(8) 0.22223(9) 0.0462(6) Uani 1 1 d . . . . .
C24 C 0.28339(12) 0.52267(8) 0.19190(9) 0.0446(6) Uani 1 1 d . . . . .
C25 C 0.27241(12) 0.47690(8) 0.17818(9) 0.0429(5) Uani 1 1 d . . . . .
C27 C 0.27660(12) 0.40160(8) 0.16431(9) 0.0426(5) Uani 1 1 d . . . . .
C28 C 0.29407(12) 0.35531(8) 0.16141(9) 0.0435(5) Uani 1 1 d . . . . .
C29 C 0.24858(13) 0.32488(8) 0.14168(9) 0.0475(6) Uani 1 1 d . . . . .
H29 H 0.259579 0.293445 0.139018 0.057 Uiso 1 1 calc R . . . .
C30 C 0.18843(13) 0.33806(9) 0.12581(10) 0.0496(6) Uani 1 1 d . . . . .
C31 C 0.17299(13) 0.38411(9) 0.12991(10) 0.0487(6) Uani 1 1 d . . . . .
H31 H 0.132095 0.394058 0.119514 0.058 Uiso 1 1 calc R . . . .
C32 C 0.21578(12) 0.41574(9) 0.14875(9) 0.0452(6) Uani 1 1 d . . . . .
C33 C 0.21367(12) 0.46487(8) 0.15683(9) 0.0445(5) Uani 1 1 d . . . . .
C34 C 0.16616(14) 0.49781(9) 0.14822(10) 0.0521(6) Uani 1 1 d . . . . .
H34 H 0.126389 0.489052 0.134127 0.063 Uiso 1 1 calc R . . . .
C35 C 0.17799(14) 0.54264(10) 0.16042(10) 0.0552(7) Uani 1 1 d . . . . .
H35 H 0.146533 0.565217 0.154042 0.066 Uiso 1 1 calc R . . . .
C36 C 0.23613(13) 0.55546(9) 0.18222(9) 0.0471(6) Uani 1 1 d . . . . .
C37 C 0.25999(13) 0.59825(9) 0.20065(9) 0.0485(6) Uani 1 1 d . . . . .
C38 C 0.23599(15) 0.64277(9) 0.19948(10) 0.0553(7) Uani 1 1 d . . . . .
H38 H 0.195937 0.648428 0.184011 0.066 Uiso 1 1 calc R . . . .
C39 C 0.26972(17) 0.67902(9) 0.22060(10) 0.0603(8) Uani 1 1 d . . . . .
C40 C 0.32731(15) 0.66897(9) 0.24419(10) 0.0542(7) Uani 1 1 d . . . . .
H40 H 0.349957 0.693242 0.259859 0.065 Uiso 1 1 calc R . . . .
C41 C 0.60384(13) 0.60128(8) 0.37068(9) 0.0462(6) Uani 1 1 d . . . . .
C43 C 0.51999(13) 0.62908(8) 0.32285(9) 0.0460(6) Uani 1 1 d . . . . .
C44 C 0.54288(15) 0.67389(9) 0.32745(10) 0.0547(7) Uani 1 1 d . . . . .
H44 H 0.520939 0.698630 0.312034 0.066 Uiso 1 1 calc R . . . .
C45 C 0.59736(16) 0.68168(9) 0.35446(10) 0.0581(7) Uani 1 1 d . . . . .
H45 H 0.613445 0.711960 0.358288 0.070 Uiso 1 1 calc R . . . .
C46 C 0.62865(15) 0.64511(10) 0.37607(10) 0.0549(7) Uani 1 1 d . . . . .
H46 H 0.666875 0.649905 0.394491 0.066 Uiso 1 1 calc R . . . .
C47 C 0.45400(12) 0.30222(8) 0.22371(10) 0.0467(6) Uani 1 1 d . . . . .
C48 C 0.500000 0.32670(11) 0.250000 0.0436(8) Uani 1 2 d S T P . .
H48 H 0.500000 0.359328 0.249999 0.052 Uiso 1 2 calc RS T P . .
C50 C 0.45751(15) 0.25416(10) 0.22395(13) 0.0688(9) Uani 1 1 d . . . . .
H50 H 0.427655 0.237656 0.204261 0.083 Uiso 1 1 calc R . . . .
C51 C 0.32419(13) 0.39057(8) 0.33840(10) 0.0471(6) Uani 1 1 d . . . . .
C53 C 0.27017(15) 0.38947(11) 0.36957(12) 0.0630(8) Uani 1 1 d . . . . .
H53A H 0.286021 0.395437 0.401969 0.094 Uiso 1 1 calc GR . . . .
H53B H 0.250241 0.359184 0.367477 0.094 Uiso 1 1 calc GR . . . .
H53C H 0.239560 0.413079 0.359295 0.094 Uiso 1 1 calc GR . . . .
C54 C 0.30213(16) 0.38231(10) 0.28739(10) 0.0597(8) Uani 1 1 d . . . . .
H54A H 0.270083 0.404964 0.277301 0.090 Uiso 1 1 calc GR . . . .
H54B H 0.284578 0.351323 0.283792 0.090 Uiso 1 1 calc GR . . . .
H54C H 0.337511 0.385321 0.268241 0.090 Uiso 1 1 calc GR . . . .
C55 C 0.37011(13) 0.35524(9) 0.35426(10) 0.0487(6) Uani 1 1 d . . . . .
C56 C 0.40711(13) 0.32598(8) 0.36757(10) 0.0497(6) Uani 1 1 d . . . . .
C57 C 0.66676(12) 0.53383(9) 0.41408(9) 0.0466(6) Uani 1 1 d . . . . .
C58 C 0.63527(12) 0.56323(9) 0.39395(9) 0.0454(6) Uani 1 1 d . . . . .
C59 C 0.46215(13) 0.62077(8) 0.29583(9) 0.0454(6) Uani 1 1 d . . . . .
C60 C 0.41386(14) 0.61959(8) 0.27217(9) 0.0472(6) Uani 1 1 d . . . . .
C61 C 0.35382(12) 0.33884(8) 0.18010(9) 0.0437(5) Uani 1 1 d . . . . .
C62 C 0.40132(13) 0.32393(8) 0.19833(10) 0.0461(6) Uani 1 1 d . . . . .
C63 C 0.46209(18) 0.16780(11) 0.42373(17) 0.1089(18) Uani 1 1 d D . . . .
C67 C 0.86969(15) 0.49352(10) 0.50365(11) 0.0695(9) Uani 1 1 d D . . . .
C71 C 0.24438(18) 0.72799(10) 0.21661(12) 0.0723(10) Uani 1 1 d . . . . .
C72 C 0.2833(3) 0.76101(13) 0.2485(2) 0.145(3) Uani 1 1 d . . . . .
H72A H 0.285769 0.749471 0.280652 0.217 Uiso 1 1 calc GR . . . .
H72B H 0.263720 0.791415 0.247262 0.217 Uiso 1 1 calc GR . . . .
H72C H 0.325460 0.763289 0.238124 0.217 Uiso 1 1 calc GR . . . .
C73 C 0.1771(2) 0.72984(14) 0.22874(14) 0.0936(14) Uani 1 1 d . . . . .
H73A H 0.150458 0.713472 0.204833 0.140 Uiso 1 1 calc GR . . . .
H73B H 0.163579 0.761936 0.230036 0.140 Uiso 1 1 calc GR . . . .
H73C H 0.173680 0.715304 0.259165 0.140 Uiso 1 1 calc GR . . . .
C74 C 0.24573(18) 0.74396(11) 0.16585(13) 0.0740(10) Uani 1 1 d . . . . .
H74A H 0.289081 0.745749 0.157867 0.111 Uiso 1 1 calc GR . . . .
H74B H 0.226253 0.774320 0.162185 0.111 Uiso 1 1 calc GR . . . .
H74C H 0.222724 0.722011 0.145066 0.111 Uiso 1 1 calc GR . . . .
C75 C 0.13980(14) 0.30307(10) 0.10525(11) 0.0562(7) Uani 1 1 d . . . . .
C76 C 0.10906(17) 0.32066(12) 0.05823(13) 0.0711(9) Uani 1 1 d . . . . .
H76A H 0.086726 0.349342 0.063246 0.107 Uiso 1 1 calc GR . . . .
H76B H 0.079608 0.297596 0.044787 0.107 Uiso 1 1 calc GR . . . .
H76C H 0.141317 0.326235 0.036762 0.107 Uiso 1 1 calc GR . . . .
C77 C 0.08918(18) 0.29766(14) 0.13945(14) 0.0803(10) Uani 1 1 d . . . . .
H77A H 0.108608 0.288750 0.170183 0.120 Uiso 1 1 calc GR . . . .
H77B H 0.059496 0.273885 0.127954 0.120 Uiso 1 1 calc GR . . . .
H77C H 0.067138 0.326886 0.142047 0.120 Uiso 1 1 calc GR . . . .
C78 C 0.16864(17) 0.25633(11) 0.09751(13) 0.0724(9) Uani 1 1 d . . . . .
H78A H 0.204993 0.260009 0.079454 0.109 Uiso 1 1 calc GR . . . .
H78B H 0.137816 0.236531 0.080341 0.109 Uiso 1 1 calc GR . . . .
H78C H 0.181719 0.242311 0.127750 0.109 Uiso 1 1 calc GR . . . .
C64 C 0.4441(5) 0.1657(3) 0.4759(2) 0.121(4) Uani 0.5 1 d D U . A 1
H64A H 0.479725 0.175785 0.496955 0.181 Uiso 0.5 1 calc GR . . A 1
H64B H 0.433147 0.134068 0.483606 0.181 Uiso 0.5 1 calc GR . . A 1
H64C H 0.408392 0.185869 0.479529 0.181 Uiso 0.5 1 calc GR . . A 1
C65 C 0.5203(4) 0.1348(4) 0.4211(4) 0.130(6) Uani 0.5 1 d D U . A 1
H65A H 0.533048 0.134517 0.389198 0.195 Uiso 0.5 1 calc GR . . A 1
H65B H 0.508859 0.103589 0.430013 0.195 Uiso 0.5 1 calc GR . . A 1
H65C H 0.554936 0.145787 0.442555 0.195 Uiso 0.5 1 calc GR . . A 1
C66 C 0.3981(3) 0.1520(3) 0.3980(4) 0.097(3) Uani 0.5 1 d D U . A 1
H66A H 0.364573 0.172121 0.406945 0.146 Uiso 0.5 1 calc GR . . A 1
H66B H 0.389254 0.120267 0.406846 0.146 Uiso 0.5 1 calc GR . . A 1
H66C H 0.400520 0.153655 0.364143 0.146 Uiso 0.5 1 calc GR . . A 1
C68 C 0.8765(3) 0.4792(2) 0.55428(15) 0.0880(17) Uani 0.75 1 d D . . B 1
H68A H 0.847327 0.496818 0.571681 0.132 Uiso 0.75 1 calc GR . . B 1
H68B H 0.919348 0.485201 0.567354 0.132 Uiso 0.75 1 calc GR . . B 1
H68C H 0.867428 0.446371 0.556692 0.132 Uiso 0.75 1 calc GR . . B 1
C69 C 0.8861(3) 0.54257(13) 0.4936(2) 0.0834(16) Uani 0.75 1 d D . . B 1
H69A H 0.892891 0.545762 0.460464 0.125 Uiso 0.75 1 calc GR . . B 1
H69B H 0.924267 0.551150 0.512654 0.125 Uiso 0.75 1 calc GR . . B 1
H69C H 0.851869 0.562737 0.501102 0.125 Uiso 0.75 1 calc GR . . B 1
C70 C 0.9177(2) 0.46397(16) 0.4821(2) 0.0849(15) Uani 0.75 1 d D . . B 1
H70A H 0.905462 0.431620 0.483553 0.127 Uiso 0.75 1 calc GR . . B 1
H70B H 0.958560 0.468225 0.499468 0.127 Uiso 0.75 1 calc GR . . B 1
H70C H 0.920260 0.472976 0.449516 0.127 Uiso 0.75 1 calc GR . . B 1
C164 C 0.3907(3) 0.1630(4) 0.4319(5) 0.138(5) Uani 0.5 1 d D U . A 2
H16A H 0.383738 0.174219 0.463149 0.207 Uiso 0.5 1 calc GR . . A 2
H16B H 0.378375 0.130673 0.429080 0.207 Uiso 0.5 1 calc GR . . A 2
H16C H 0.365802 0.181191 0.408451 0.207 Uiso 0.5 1 calc GR . . A 2
C165 C 0.5149(4) 0.1351(3) 0.4459(4) 0.078(3) Uani 0.5 1 d D U . A 2
H16D H 0.553879 0.141232 0.431711 0.116 Uiso 0.5 1 calc GR . . A 2
H16E H 0.502578 0.103035 0.440322 0.116 Uiso 0.5 1 calc GR . . A 2
H16F H 0.521046 0.140681 0.479635 0.116 Uiso 0.5 1 calc GR . . A 2
C166 C 0.4538(7) 0.1476(3) 0.3725(2) 0.175(6) Uani 0.5 1 d D U . A 2
H16G H 0.429309 0.169050 0.352114 0.262 Uiso 0.5 1 calc GR . . A 2
H16H H 0.432108 0.118026 0.372889 0.262 Uiso 0.5 1 calc GR . . A 2
H16I H 0.494932 0.143209 0.360859 0.262 Uiso 0.5 1 calc GR . . A 2
C168 C 0.9063(5) 0.4615(3) 0.5369(4) 0.047(3) Uani 0.25 1 d D . . B 2
H16J H 0.879719 0.451160 0.560929 0.071 Uiso 0.25 1 calc GR . . B 2
H16K H 0.942672 0.477715 0.551711 0.071 Uiso 0.25 1 calc GR . . B 2
H16L H 0.920172 0.434899 0.519679 0.071 Uiso 0.25 1 calc GR . . B 2
C169 C 0.8573(6) 0.5326(3) 0.5362(4) 0.083(4) Uani 0.25 1 d D U . B 2
H16M H 0.839979 0.558794 0.518001 0.124 Uiso 0.25 1 calc GR . . B 2
H16N H 0.896464 0.541804 0.553647 0.124 Uiso 0.25 1 calc GR . . B 2
H16O H 0.827462 0.522658 0.558106 0.124 Uiso 0.25 1 calc GR . . B 2
C170 C 0.9092(4) 0.5194(3) 0.4715(3) 0.040(2) Uani 0.25 1 d D . . B 2
H17A H 0.883839 0.543097 0.454709 0.060 Uiso 0.25 1 calc GR . . B 2
H17B H 0.925207 0.498076 0.448993 0.060 Uiso 0.25 1 calc GR . . B 2
H17C H 0.944310 0.533995 0.489852 0.060 Uiso 0.25 1 calc GR . . B 2
N84 N 0.33072(11) 0.57209(7) 0.40176(8) 0.0480(5) Uani 1 1 d . . . . .
C85 C 0.27692(14) 0.60117(10) 0.41541(10) 0.0529(6) Uani 1 1 d . . . . .
H85A H 0.242270 0.580422 0.422017 0.064 Uiso 1 1 calc R . . . .
H85B H 0.290416 0.617385 0.444806 0.064 Uiso 1 1 calc R . . . .
C86 C 0.25192(16) 0.63643(10) 0.38005(11) 0.0593(7) Uani 1 1 d . . . . .
H86A H 0.285749 0.657877 0.373336 0.071 Uiso 1 1 calc R . . . .
H86B H 0.237202 0.620805 0.350571 0.071 Uiso 1 1 calc R . . . .
C87 C 0.19895(19) 0.66294(13) 0.39805(13) 0.0781(10) Uani 1 1 d . . . . .
H87A H 0.167031 0.641024 0.407303 0.094 Uiso 1 1 calc R . . . .
H87B H 0.214789 0.680175 0.426280 0.094 Uiso 1 1 calc R . . . .
C88 C 0.16891(19) 0.69593(12) 0.36314(13) 0.0781(10) Uani 1 1 d . . . . .
H88A H 0.143198 0.678931 0.339197 0.117 Uiso 1 1 calc GR . . . .
H88B H 0.201275 0.713044 0.348447 0.117 Uiso 1 1 calc GR . . . .
H88C H 0.142591 0.717421 0.378895 0.117 Uiso 1 1 calc GR . . . .
C89 C 0.38816(13) 0.60127(8) 0.39738(9) 0.0488(6) Uani 1 1 d . . . . .
H89A H 0.378980 0.623221 0.371413 0.059 Uiso 1 1 calc R . . . .
H89B H 0.422226 0.580976 0.388632 0.059 Uiso 1 1 calc R . . . .
C90 C 0.41174(14) 0.62824(9) 0.44040(10) 0.0516(6) Uani 1 1 d . . . . .
H90A H 0.423343 0.606873 0.466479 0.062 Uiso 1 1 calc R . . . .
H90B H 0.378381 0.648786 0.449915 0.062 Uiso 1 1 calc R . . . .
C91 C 0.46853(15) 0.65669(10) 0.42971(11) 0.0567(7) Uani 1 1 d . . . . .
H91A H 0.502677 0.635636 0.422735 0.068 Uiso 1 1 calc R . . . .
H91B H 0.457556 0.675429 0.401476 0.068 Uiso 1 1 calc R . . . .
C92 C 0.49177(16) 0.68823(10) 0.46942(11) 0.0632(8) Uani 1 1 d . . . . .
H92A H 0.528679 0.704938 0.460828 0.095 Uiso 1 1 calc GR . . . .
H92B H 0.502759 0.669952 0.497536 0.095 Uiso 1 1 calc GR . . . .
H92C H 0.458904 0.710192 0.475553 0.095 Uiso 1 1 calc GR . . . .
C93 C 0.34301(14) 0.53645(9) 0.44056(10) 0.0500(6) Uani 1 1 d . . . . .
H93A H 0.348900 0.552899 0.470741 0.060 Uiso 1 1 calc R . . . .
H93B H 0.305274 0.517092 0.441413 0.060 Uiso 1 1 calc R . . . .
C94 C 0.39871(14) 0.50504(9) 0.43667(10) 0.0510(6) Uani 1 1 d . . . . .
H94A H 0.393770 0.487923 0.406830 0.061 Uiso 1 1 calc R . . . .
H94B H 0.437400 0.523517 0.437103 0.061 Uiso 1 1 calc R . . . .
C95 C 0.40331(15) 0.47154(9) 0.47733(11) 0.0566(7) Uani 1 1 d . . . . .
H95A H 0.363625 0.454307 0.477412 0.068 Uiso 1 1 calc R . . . .
H95B H 0.409199 0.488999 0.506918 0.068 Uiso 1 1 calc R . . . .
C96 C 0.45691(18) 0.43760(11) 0.47508(12) 0.0691(9) Uani 1 1 d . . . . .
H96A H 0.450644 0.419515 0.446319 0.104 Uiso 1 1 calc GR . . . .
H96B H 0.458159 0.417010 0.502113 0.104 Uiso 1 1 calc GR . . . .
H96C H 0.496397 0.454437 0.475370 0.104 Uiso 1 1 calc GR . . . .
C97 C 0.31494(14) 0.54916(9) 0.35488(9) 0.0502(6) Uani 1 1 d . . . . .
H97A H 0.313546 0.573077 0.330344 0.060 Uiso 1 1 calc R . . . .
H97B H 0.349189 0.527755 0.349006 0.060 Uiso 1 1 calc R . . . .
C98 C 0.25417(14) 0.52286(9) 0.34990(10) 0.0514(6) Uani 1 1 d . . . . .
H98A H 0.220438 0.541853 0.361329 0.062 Uiso 1 1 calc R . . . .
H98B H 0.258074 0.494515 0.368951 0.062 Uiso 1 1 calc R . . . .
C99 C 0.23788(14) 0.51039(10) 0.29852(10) 0.0553(7) Uani 1 1 d . . . . .
H99A H 0.237395 0.538771 0.279532 0.066 Uiso 1 1 calc R . . . .
H99B H 0.270820 0.490054 0.287996 0.066 Uiso 1 1 calc R . . . .
C100 C 0.17476(16) 0.48634(12) 0.28990(12) 0.0673(8) Uani 1 1 d . . . . .
H10A H 0.166577 0.479662 0.256539 0.101 Uiso 1 1 calc GR . . . .
H10B H 0.141826 0.506360 0.300004 0.101 Uiso 1 1 calc GR . . . .
H10C H 0.175415 0.457569 0.307635 0.101 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O81 P79 O80 107.44(10) .
O81 P79 O82 115.66(11) .
O81 P79 O83 110.80(11) .
O82 P79 O80 109.74(10) .
O82 P79 O83 110.14(10) .
O83 P79 O80 102.16(10) .
C2 N3 C4 107.8(2) .
C5 N6 C7 108.1(2) .
C22 N23 C24 107.8(2) .
C25 N26 C27 107.5(2) .
C41 N42 C43 118.3(2) .
C50 N49 C50 116.8(3) 2_655
C2 C1 C20 116.8(3) .
C2 C1 C56 120.5(2) .
C20 C1 C56 122.6(3) .
N3 C2 C1 128.8(2) .
N3 C2 C17 109.7(2) .
C1 C2 C17 121.3(2) .
N3 C4 C5 128.9(2) .
N3 C4 C16 110.7(2) .
C5 C4 C16 120.4(2) .
N6 C5 C4 131.0(2) .
N6 C5 C13 109.8(2) .
C4 C5 C13 119.2(2) .
N6 C7 C8 128.8(2) .
N6 C7 C12 109.4(2) .
C8 C7 C12 121.8(2) .
C7 C8 C57 122.5(2) .
C9 C8 C7 116.8(2) .
C9 C8 C57 120.7(2) .
C8 C9 C10 123.1(3) .
C9 C10 C67 122.5(3) .
C11 C10 C9 118.0(3) .
C11 C10 C67 119.5(3) .
C12 C11 C10 121.4(3) .
C7 C12 C13 106.3(2) .
C11 C12 C7 119.0(2) .
C11 C12 C13 134.7(2) .
C5 C13 C12 106.4(2) .
C5 C13 C14 120.6(2) .
C14 C13 C12 133.0(2) .
C15 C14 C13 119.5(2) .
C14 C15 C16 120.3(2) .
C4 C16 C15 119.9(2) .
C4 C16 C17 105.0(2) .
C15 C16 C17 135.0(2) .
C2 C17 C16 106.7(2) .
C18 C17 C2 119.7(3) .
C18 C17 C16 133.5(3) .
C19 C18 C17 120.1(3) .
C18 C19 C20 118.8(3) .
C18 C19 C63 121.5(3) .
C20 C19 C63 119.5(3) .
C19 C20 C1 123.2(3) .
C22 C21 C40 117.5(2) .
C22 C21 C60 125.9(2) .
C40 C21 C60 116.6(2) .
N23 C22 C21 130.9(2) .
N23 C22 C37 109.3(2) .
C21 C22 C37 119.7(2) .
N23 C24 C25 131.3(2) .
N23 C24 C36 109.5(2) .
C25 C24 C36 119.2(2) .
N26 C25 C24 130.7(2) .
N26 C25 C33 110.3(2) .
C33 C25 C24 119.0(2) .
N26 C27 C28 129.6(2) .
N26 C27 C32 109.9(2) .
C28 C27 C32 120.5(2) .
C27 C28 C61 122.3(2) .
C29 C28 C27 116.7(2) .
C29 C28 C61 120.9(2) .
C30 C29 C28 123.8(2) .
C29 C30 C75 121.8(2) .
C31 C30 C29 117.5(2) .
C31 C30 C75 120.7(3) .
C32 C31 C30 121.4(3) .
C27 C32 C33 106.2(2) .
C31 C32 C27 120.0(2) .
C31 C32 C33 133.8(2) .
C25 C33 C32 106.1(2) .
C25 C33 C34 121.4(2) .
C34 C33 C32 132.5(2) .
C35 C34 C33 119.2(3) .
C34 C35 C36 120.5(3) .
C24 C36 C37 106.7(2) .
C35 C36 C24 120.7(2) .
C35 C36 C37 132.5(2) .
C22 C37 C36 106.7(2) .
C38 C37 C22 120.4(3) .
C38 C37 C36 132.8(3) .
C39 C38 C37 121.1(3) .
C38 C39 C40 117.6(2) .
C38 C39 C71 120.4(3) .
C40 C39 C71 122.0(3) .
C39 C40 C21 123.4(3) .
N42 C41 C46 121.9(2) .
N42 C41 C58 118.3(2) .
C46 C41 C58 119.8(2) .
N42 C43 C44 121.9(3) .
N42 C43 C59 118.5(2) .
C44 C43 C59 119.5(2) .
C45 C44 C43 119.1(3) .
C44 C45 C46 119.3(3) .
C45 C46 C41 119.4(3) .
C48 C47 C50 118.3(2) .
C48 C47 C62 122.9(2) .
C50 C47 C62 118.7(2) .
C47 C48 C47 118.3(3) 2_655
N49 C50 C47 124.1(3) .
O52 C51 C53 105.6(2) .
O52 C51 C54 109.7(2) .
O52 C51 C55 111.0(2) .
C54 C51 C53 111.8(3) .
C55 C51 C53 109.1(2) .
C55 C51 C54 109.6(2) .
C56 C55 C51 179.1(3) .
C55 C56 C1 174.9(3) .
C58 C57 C8 177.6(3) .
C57 C58 C41 173.7(3) .
C60 C59 C43 171.8(3) .
C59 C60 C21 172.1(3) .
C62 C61 C28 175.2(3) .
C61 C62 C47 172.8(3) .
C19 C63 C64 106.6(4) .
C19 C63 C65 109.0(5) .
C19 C63 C66 116.6(4) .
C19 C63 C164 113.6(5) .
C19 C63 C165 115.4(5) .
C19 C63 C166 102.1(4) .
C64 C63 C65 106.1(6) .
C66 C63 C64 99.2(6) .
C66 C63 C65 117.5(7) .
C164 C63 C166 94.1(7) .
C165 C63 C164 124.3(6) .
C165 C63 C166 100.0(6) .
C10 C67 C70 107.7(3) .
C68 C67 C10 110.4(3) .
C68 C67 C70 102.8(4) .
C69 C67 C10 112.5(3) .
C69 C67 C68 116.2(4) .
C69 C67 C70 106.3(4) .
C168 C67 C10 120.9(5) .
C168 C67 C169 100.5(7) .
C168 C67 C170 114.0(6) .
C169 C67 C10 104.8(5) .
C170 C67 C10 113.9(4) .
C170 C67 C169 98.1(7) .
C39 C71 C72 111.6(3) .
C39 C71 C74 108.6(3) .
C72 C71 C74 109.1(4) .
C73 C71 C39 110.9(3) .
C73 C71 C72 108.9(4) .
C73 C71 C74 107.6(3) .
C76 C75 C30 110.1(2) .
C77 C75 C30 108.5(3) .
C77 C75 C76 108.7(3) .
C78 C75 C30 112.1(2) .
C78 C75 C76 108.6(3) .
C78 C75 C77 108.8(3) .
C85 N84 C89 110.8(2) .
C85 N84 C93 106.2(2) .
C85 N84 C97 111.0(2) .
C89 N84 C93 110.4(2) .
C89 N84 C97 107.2(2) .
C97 N84 C93 111.18(19) .
C86 C85 N84 116.3(2) .
C87 C86 C85 110.7(3) .
C88 C87 C86 113.3(3) .
N84 C89 C90 116.3(2) .
C89 C90 C91 109.6(2) .
C92 C91 C90 113.3(3) .
C94 C93 N84 116.3(2) .
C95 C94 C93 109.3(2) .
C94 C95 C96 112.6(3) .
C98 C97 N84 115.7(2) .
C97 C98 C99 109.7(2) .
C100 C99 C98 113.1(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P79 O80 1.5843(18) .
P79 O81 1.4929(18) .
P79 O82 1.523(2) .
P79 O83 1.5736(18) .
O52 C51 1.423(3) .
N3 C2 1.375(3) .
N3 C4 1.379(3) .
N6 C5 1.377(3) .
N6 C7 1.380(3) .
N23 C22 1.383(3) .
N23 C24 1.393(3) .
N26 C25 1.382(3) .
N26 C27 1.385(3) .
N42 C41 1.349(3) .
N42 C43 1.352(3) .
N49 C50 1.329(3) .
N49 C50 1.329(3) 2_655
C1 C2 1.391(4) .
C1 C20 1.400(4) .
C1 C56 1.430(4) .
C2 C17 1.410(4) .
C4 C5 1.387(4) .
C4 C16 1.409(3) .
C5 C13 1.403(4) .
C7 C8 1.405(4) .
C7 C12 1.410(3) .
C8 C9 1.399(4) .
C8 C57 1.430(4) .
C9 C10 1.404(4) .
C10 C11 1.396(4) .
C10 C67 1.514(4) .
C11 C12 1.390(4) .
C12 C13 1.441(4) .
C13 C14 1.424(4) .
C14 C15 1.372(4) .
C15 C16 1.409(4) .
C16 C17 1.454(4) .
C17 C18 1.401(4) .
C18 C19 1.381(5) .
C19 C20 1.395(4) .
C19 C63 1.516(4) .
C21 C22 1.398(4) .
C21 C40 1.417(3) .
C21 C60 1.444(4) .
C22 C37 1.414(4) .
C24 C25 1.404(3) .
C24 C36 1.405(3) .
C25 C33 1.402(4) .
C27 C28 1.404(3) .
C27 C32 1.408(4) .
C28 C29 1.403(3) .
C28 C61 1.433(4) .
C29 C30 1.389(4) .
C30 C31 1.389(4) .
C30 C75 1.542(4) .
C31 C32 1.380(4) .
C32 C33 1.451(3) .
C33 C34 1.408(4) .
C34 C35 1.370(4) .
C35 C36 1.401(4) .
C36 C37 1.432(4) .
C37 C38 1.394(4) .
C38 C39 1.391(4) .
C39 C40 1.392(4) .
C39 C71 1.527(4) .
C41 C46 1.387(4) .
C41 C58 1.434(4) .
C43 C44 1.397(3) .
C43 C59 1.431(4) .
C44 C45 1.369(4) .
C45 C46 1.379(4) .
C47 C48 1.390(3) .
C47 C50 1.401(4) .
C47 C62 1.441(4) .
C51 C53 1.526(4) .
C51 C54 1.522(4) .
C51 C55 1.471(4) .
C55 C56 1.206(4) .
C57 C58 1.208(4) .
C59 C60 1.193(4) .
C61 C62 1.190(4) .
C63 C64 1.582(3) .
C63 C65 1.5850(18) .
C63 C66 1.577(3) .
C63 C164 1.578(3) .
C63 C165 1.575(3) .
C63 C166 1.581(3) .
C67 C68 1.509(3) .
C67 C69 1.505(3) .
C67 C70 1.516(3) .
C67 C168 1.508(3) .
C67 C169 1.512(3) .
C67 C170 1.510(3) .
C71 C72 1.529(5) .
C71 C73 1.518(6) .
C71 C74 1.534(5) .
C75 C76 1.542(4) .
C75 C77 1.535(5) .
C75 C78 1.520(4) .
N84 C85 1.512(3) .
N84 C89 1.513(4) .
N84 C93 1.530(3) .
N84 C97 1.517(3) .
C85 C86 1.511(4) .
C86 C87 1.503(5) .
C87 C88 1.496(4) .
C89 C90 1.516(4) .
C90 C91 1.528(4) .
C91 C92 1.517(4) .
C93 C94 1.519(4) .
C94 C95 1.519(4) .
C95 C96 1.524(4) .
C97 C98 1.511(4) .
C98 C99 1.533(4) .
C99 C100 1.529(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168304560
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.809 0.250 -0.559 2188.2 405.5
2 -0.211 0.750 -0.461 2188.2 405.5
